(2S)-2-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]-1-(4-ethylpiperazin-1-yl)pentan-1-one

C25H30Cl2N4O — CID 93301289

IUPAC(2S)-2-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]-1-(4-ethylpiperazin-1-yl)pentan-1-one
SMILESCCC[C@@H](C(=O)N1CCN(CC)CC1)n1c(Cc2c(Cl)cccc2Cl)nc2ccccc21
InChIInChI=1S/C25H30Cl2N4O/c1-3-8-23(25(32)30-15-13-29(4-2)14-16-30)31-22-12-6-5-11-21(22)28-24(31)17-18-19(26)9-7-10-20(18)27/h5-7,9-12,23H,3-4,8,13-17H2,1-2H3/t23-/m0/s1
InChIKeyBKRNHAFLFGSWFK-QHCPKHFHSA-N
MW473.45 g/mol
LogP5.44
Rot. Bonds7

About (2S)-2-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]-1-(4-ethylpiperazin-1-yl)pentan-1-one

(2S)-2-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]-1-(4-ethylpiperazin-1-yl)pentan-1-one (PubChem CID 93301289) has the molecular formula C25H30Cl2N4O and a molecular weight of 473.45 g/mol. Its IUPAC name is (2S)-2-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]-1-(4-ethylpiperazin-1-yl)pentan-1-one.

Molecular Properties

Compound Name(2S)-2-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]-1-(4-ethylpiperazin-1-yl)pentan-1-one
PubChem CID93301289
Molecular FormulaC25H30Cl2N4O
Molecular Weight473.45 g/mol
Exact Mass472.18
IUPAC Name(2S)-2-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]-1-(4-ethylpiperazin-1-yl)pentan-1-one
SMILESCCC[C@@H](C(=O)N1CCN(CC)CC1)n1c(Cc2c(Cl)cccc2Cl)nc2ccccc21
InChIInChI=1S/C25H30Cl2N4O/c1-3-8-23(25(32)30-15-13-29(4-2)14-16-30)31-22-12-6-5-11-21(22)28-24(31)17-18-19(26)9-7-10-20(18)27/h5-7,9-12,23H,3-4,8,13-17H2,1-2H3/t23-/m0/s1
InChIKeyBKRNHAFLFGSWFK-QHCPKHFHSA-N
XLogP5.44
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.45
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]-1-(4-ethylpiperazin-1-yl)pentan-1-one?
The IUPAC name of (2S)-2-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]-1-(4-ethylpiperazin-1-yl)pentan-1-one (CID 93301289) is (2S)-2-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]-1-(4-ethylpiperazin-1-yl)pentan-1-one.
What is the SMILES notation for (2S)-2-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]-1-(4-ethylpiperazin-1-yl)pentan-1-one?
The canonical SMILES for (2S)-2-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]-1-(4-ethylpiperazin-1-yl)pentan-1-one is CCC[C@@H](C(=O)N1CCN(CC)CC1)n1c(Cc2c(Cl)cccc2Cl)nc2ccccc21.
What is the InChIKey of (2S)-2-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]-1-(4-ethylpiperazin-1-yl)pentan-1-one?
The InChIKey is BKRNHAFLFGSWFK-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H30Cl2N4O/c1-3-8-23(25(32)30-15-13-29(4-2)14-16-30)31-22-12-6-5-11-21(22)28-24(31)17-18-19(26)9-7-10-20(18)27/h5-7,9-12,23H,3-4,8,13-17H2,1-2H3/t23-/m0/s1.
What are the key properties of (2S)-2-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]-1-(4-ethylpiperazin-1-yl)pentan-1-one?
(2S)-2-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]-1-(4-ethylpiperazin-1-yl)pentan-1-one has a molecular weight of 473.45 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(2,6-dichlorophenyl)methyl]benzimidazol-1-yl]-1-(4-ethylpiperazin-1-yl)pentan-1-one is sourced from PubChem (CID 93301289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).